CID 14703253

(-)-5'-demethylyatein

Structural Information

Molecular Formula
C21H22O7
SMILES
COC1=CC(=CC(=C1OC)O)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H22O7/c1-24-19-9-13(7-16(22)20(19)25-2)6-15-14(10-26-21(15)23)5-12-3-4-17-18(8-12)28-11-27-17/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m0/s1
InChIKey
PFCOJAPJHVVASV-LSDHHAIUSA-N
Compound name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

386.13657 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 188.0
[M+Na]+ 409.12579 195.5
[M-H]- 385.12929 200.0
[M+NH4]+ 404.17039 199.5
[M+K]+ 425.09973 195.8
[M+H-H2O]+ 369.13383 182.6
[M+HCOO]- 431.13477 205.3
[M+CH3COO]- 445.15042 217.5
[M+Na-2H]- 407.11124 187.5
[M]+ 386.13602 194.9
[M]- 386.13712 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe